2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C9H17NO2S — CID 130913965

IUPAC2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCS(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H17NO2S/c1-13(12)10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3
InChIKeyCDBMHEGVMQOGGX-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.37
Rot. Bonds1

About 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130913965) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130913965
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCS(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H17NO2S/c1-13(12)10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3
InChIKeyCDBMHEGVMQOGGX-UHFFFAOYSA-N
XLogP0.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 128779507
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937
(3aS,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 96223556
(3aS,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 98289977
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711720
(3aR,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711721
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
2-(2-Sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804463
2-Methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804475
2-Ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130854486
2-(2-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130899270

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130913965) is 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CS(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is CDBMHEGVMQOGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13(12)10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3.
What are the key properties of 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 203.31 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130913965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).